49795465
  -OEChem-04252406042D

 48 50  0     1  0  0  0  0  0999 V2000
    6.3301    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  1  0  0  0
  2 35  1  0  0  0  0
 10  3  1  1  0  0  0
  3 36  1  0  0  0  0
 11  4  1  6  0  0  0
  4 37  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  2  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  1  0  0  0
 12 31  1  0  0  0  0
 13 15  1  1  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAHgAQCAAACByhkAIwxoLABgCIACVSUAKCCAAhIgAIiAFHbIgPNjbEsZ+HeCjn9BHb6Af6/CbAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(2-phenoxyphenyl)tetrahydropyran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(2-phenoxyphenyl)-2-oxanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)-<I>N</I>-(2-phenoxyphenyl)oxane-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(2-phenoxyphenyl)oxane-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)-N-(2-phenoxyphenyl)oxane-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-N-(2-phenoxyphenyl)tetrahydropyran-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO7/c21-10-14-15(22)16(23)17(24)18(27-14)19(25)20-12-8-4-5-9-13(12)26-11-6-2-1-3-7-11/h1-9,14-18,21-24H,10H2,(H,20,25)/t14-,15+,16+,17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MHHOBXGPDFKONE-DISONHOPSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
375.13180201

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)C3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.13180201

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  5
13  15  5
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
9  2  5
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
10  3  5
11  4  6

$$$$